[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate

C28H29NO3 — CID 86118969

IUPAC[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-2-3-4-5-6-7-20-31-26-16-12-23(13-17-26)24-14-18-27(19-15-24)32-28(30)25-10-8-22(21-29)9-11-25/h8-19H,2-7,20H2,1H3
InChIKeyMGWKBXPDJNNYOM-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.18
Rot. Bonds11

About [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate

[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate (PubChem CID 86118969) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
PubChem CID86118969
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-2-3-4-5-6-7-20-31-26-16-12-23(13-17-26)24-14-18-27(19-15-24)32-28(30)25-10-8-22(21-29)9-11-25/h8-19H,2-7,20H2,1H3
InChIKeyMGWKBXPDJNNYOM-UHFFFAOYSA-N
XLogP7.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate (CID 86118969) is [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate?
The InChIKey is MGWKBXPDJNNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-2-3-4-5-6-7-20-31-26-16-12-23(13-17-26)24-14-18-27(19-15-24)32-28(30)25-10-8-22(21-29)9-11-25/h8-19H,2-7,20H2,1H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate?
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate has a molecular weight of 427.54 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate is sourced from PubChem (CID 86118969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).